CID 58635817

C6H9O4 — CID 58635817

IUPAC—
SMILESOC[C@@]12CO[C@H]([CH]O1)C2O
InChIInChI=1S/C6H9O4/c7-2-6-3-9-4(1-10-6)5(6)8/h1,4-5,7-8H,2-3H2/t4-,5?,6+/m1/s1
InChIKeyMPMXXAOJOZCHGF-QBQQJPCDSA-N
MW145.13 g/mol
LogP-1.33
Rot. Bonds1

About CID 58635817

CID 58635817 (PubChem CID 58635817) has the molecular formula C6H9O4 and a molecular weight of 145.13 g/mol.

Molecular Properties

Compound NameCID 58635817
PubChem CID58635817
Molecular FormulaC6H9O4
Molecular Weight145.13 g/mol
Exact Mass145.05
IUPAC Name—
SMILESOC[C@@]12CO[C@H]([CH]O1)C2O
InChIInChI=1S/C6H9O4/c7-2-6-3-9-4(1-10-6)5(6)8/h1,4-5,7-8H,2-3H2/t4-,5?,6+/m1/s1
InChIKeyMPMXXAOJOZCHGF-QBQQJPCDSA-N
XLogP-1.33
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.13
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58635817?
The IUPAC name of CID 58635817 (CID 58635817) is not available.
What is the SMILES notation for CID 58635817?
The canonical SMILES for CID 58635817 is OC[C@@]12CO[C@H]([CH]O1)C2O.
What is the InChIKey of CID 58635817?
The InChIKey is MPMXXAOJOZCHGF-QBQQJPCDSA-N. The full InChI is InChI=1S/C6H9O4/c7-2-6-3-9-4(1-10-6)5(6)8/h1,4-5,7-8H,2-3H2/t4-,5?,6+/m1/s1.
What are the key properties of CID 58635817?
CID 58635817 has a molecular weight of 145.13 g/mol, XLogP of -1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58635817 is sourced from PubChem (CID 58635817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).